Bug in TSPACE samples for XtalEdit. ---How to see Wykoff positions in fcc?

Posted on : June 24, 2003 (Tue) 14:17:13

by T.Kotani

I found bug for TSPACE samples.Replace Samples/TSPACE/*.csy with *.csy of TSpg.lzh.

I was wrong to use PV instead of CV in the expressions of wykoff positions.Now I use CV so it get corrected.

(In your previous calculations, it could be problem if you use crystals where CV and PV are not the same. But not a matter, for materials with CV = PV)

For expamle, SpaceGroupNo= 225 (fcc) is now get OK.Try to view Wykoff positions in Rasmol.( The current version require definition of CLASS to invoke RASMOL. So please push ChkClass---it assist to set CLASS definition).

====================================================================================How to view Wykoff-poositions in fcc.

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